The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications

Complex physical and chemical interactions take place in drug delivery using nanotube structures. Various descriptions of the ultrastructural arrangement to various nanotube design features ranging from geometries to surface modifications on the nano levels have been put forward. In this work, molecular dynamics simulations were applied to understand the boron nitride nanotube (BNNT) performance for drug delivery applications. Here, we have carried out the molecular dynamic (MD) simulation using the Tersoff force field to obtaining optimum performance of BNNT and fullerene molecules for the first time. The result of the equilibrated system accomplished excellent stability of BNNT during MD simulation, which proves the appropriateness of chosen force field. Furthermore, to describe the BNNT nano pumping process, we have calculated the fullerene molecule’s velocity and translational/rotational kinetic energy. Numerically, by increasing simulated structures’ temperature from 275 to 350 K, the nano pumping time varies from 9.31 to 8.55 ps. Moreover, the outcoming results indicate that atomic wave production in BNNT is an essential parameter for the nano pumping process. Therefore, with the help of the simulation result, we succeed in decreasing the nano pumping time to 7.79 ps by adjusting the nano pumping process parameters. Our study revealed the molecular-level dispersion mechanism of BNNT as a drug delivery tool. Concerning the medical applications of fullerenes as drug molecules, including antiviral activity, antioxidant activity, and drug delivery use, the current study can shed light on the understanding of the dispersion of nanotubes to optimize the process for several biomedical applications.